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As a license holder, you can download the source code of VASP from the VASP Portal. If your system fulfills the requirements, you can install VASP.6.X.X by following the steps below.
For the compilation of VASP one needs:
- Compilers for Fortran (at least F2008 compliant), C, and C++. For instance, one of the following compiler suites:
- - gcc
- - intel-oneapi-base-kit+intel-oneapi-hpc-kit
- - NVIDIA HPC-SDK
- - AOCC (for AMD CPUs)
Mind: For the OpenACC GPU port of VASP (to run on GPUs) on must use the compilers from the NVIDIA HPC-SDK (>=21.2).
- Numerical libraries: FFTW, BLAS, LAPACK, and ScaLAPACK. For instance, one of the following:
- - intel-oneapi-mkl
- - FFTW + OpenBLAS + ScaLAPACK
- - NVIDIA HPC-SDK (comes with OpenBLAS and ScaLAPACK) + FFTW
- - AOCL (for AMD CPUs)
- An implementation of the Message Passing Interface (MPI). For instance, one of the following:
- - intel-oneapi-mpi
- - OpenMPI
- - NVIDIA HPC-SDK (comes with OpenMPI)
To find a combination of compilers and libraries that works, have a look at our list of validated toolchains. On a personal computer, i.e., your desktop machine or laptop, you may use these validated instructions.
Step 1: Download
- Download the source code of VASP from the VASP Portal, copy it to the desired location on your machine, and unzip the file to obtain the folder
/path/to/vasp.x.x.xand reveal its content.
Step 2: Prepare makefile.include
- Create a makefile.include starting from a template in
/path/to/vasp.x.x.x/archthat resembles your system:
cp arch/makefile.include.your_choice ./makefile.include
- Adapt your makefile.include file to your system and select optional features.
Step 3: Make
- Build VASP with
make DEPS=1 -jN <target>
DEPS=1 -jNis optional and selects the parallel mode of make with
Nbeing the number of jobs you want to run, and
all. This builds the standard, gamma-only, non-collinear or all versions of VASP. The executables are
vasp_ncl, respectively, which are located at
Step 4: Test
Warning: VASP.6.1.0, VASP.6.1.1, and VASP.6.1.2 have a potentially serious issue related to the test suite. Please read about it here.
- Run the test suite with
- to confirm the build was successful.
Tip: If there are issues, the VASP Forum [installation issues] is the appropriate place to seek support.
Step 5: Install
- Copy the executables to the system
/path/to/vasp.x.x.x/bin/to the environment variable with
- for instance in your
Subdirectories in vasp.6.x.x
The build system of VASP (as of versions >= 5.4.1) comprises the following subdirectories:
vasp.x.x.x (root directory) | ------------------------------------------------ | | | | | | arch bin build src testsuite tools | ------------- | | | lib parser fftlib
- Holds the high-level makefile and several subdirectories.
- Holds the source files of VASP and a low-level makefile.
- Holds the source of the VASP library (used to be vasp.X.lib) and a low-level makefile.
- Holds the source of the LOCPROJ parser (as of versions >= 5.4.4) and a low-level makefile.
- Holds the source of the fftlib library that may be used to cache fftw plans.
- Holds a collection of makefile.include.* files.
- The different versions of VASP, i.e., the standard, gamma-only, non-collinear versions will be built in separate subdirectories of this directory.
- Here make will store the executables.
- Holds a suite of correctness tests to check your build.
- Holds several python scripts related to the use of HDF5 input/output files.
Toolchains, makefile.include, Precompiler options, Compiler options, Linking to libraries, Validation tests